Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -212.547279 |
Energy at 298.15K | -212.558585 |
Nuclear repulsion energy | 188.244038 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3553 | 3415 | 0.64 | |||
2 | A' | 3148 | 3026 | 103.34 | |||
3 | A' | 3104 | 2983 | 10.04 | |||
4 | A' | 3082 | 2963 | 66.20 | |||
5 | A' | 2943 | 2829 | 179.16 | |||
6 | A' | 1547 | 1487 | 1.43 | |||
7 | A' | 1527 | 1468 | 8.88 | |||
8 | A' | 1398 | 1344 | 0.18 | |||
9 | A' | 1320 | 1269 | 3.98 | |||
10 | A' | 1240 | 1192 | 0.68 | |||
11 | A' | 1223 | 1176 | 4.58 | |||
12 | A' | 1091 | 1049 | 1.06 | |||
13 | A' | 1004 | 965 | 3.14 | |||
14 | A' | 945 | 908 | 6.61 | |||
15 | A' | 901 | 866 | 1.35 | |||
16 | A' | 832 | 800 | 31.34 | |||
17 | A' | 730 | 702 | 36.38 | |||
18 | A' | 543 | 522 | 122.42 | |||
19 | A' | 257 | 247 | 4.91 | |||
20 | A" | 3122 | 3001 | 4.01 | |||
21 | A" | 3094 | 2974 | 90.49 | |||
22 | A" | 3069 | 2950 | 25.74 | |||
23 | A" | 2935 | 2821 | 77.89 | |||
24 | A" | 1533 | 1474 | 0.01 | |||
25 | A" | 1512 | 1454 | 2.02 | |||
26 | A" | 1445 | 1389 | 7.73 | |||
27 | A" | 1338 | 1287 | 2.49 | |||
28 | A" | 1314 | 1263 | 27.48 | |||
29 | A" | 1253 | 1205 | 4.31 | |||
30 | A" | 1204 | 1157 | 0.06 | |||
31 | A" | 1148 | 1104 | 14.35 | |||
32 | A" | 1126 | 1082 | 1.09 | |||
33 | A" | 943 | 906 | 1.58 | |||
34 | A" | 879 | 845 | 3.77 | |||
35 | A" | 646 | 621 | 0.88 | |||
36 | A" | 30 | 28 | 0.21 |
A | B | C |
---|---|---|
0.22383 | 0.22321 | 0.12637 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.491 | -1.127 | 0.000 |
H2 | 0.452 | -2.146 | 0.000 |
C3 | -0.096 | -0.467 | 1.187 |
C4 | -0.096 | -0.467 | -1.187 |
C5 | -0.096 | 1.033 | 0.783 |
C6 | -0.096 | 1.033 | -0.783 |
H7 | -1.134 | -0.798 | 1.395 |
H8 | -1.134 | -0.798 | -1.395 |
H9 | 0.507 | -0.664 | 2.081 |
H10 | 0.507 | -0.664 | -2.081 |
H11 | 0.805 | 1.527 | 1.161 |
H12 | 0.805 | 1.527 | -1.161 |
H13 | -0.965 | 1.557 | 1.200 |
H14 | -0.965 | 1.557 | -1.200 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0194 | 1.4794 | 1.4794 | 2.3714 | 2.3714 | 2.1668 | 2.1668 | 2.1320 | 2.1320 | 2.9141 | 2.9141 | 3.2805 | 3.2805 | H2 | 1.0194 | 2.1276 | 2.1276 | 3.3194 | 3.3194 | 2.5058 | 2.5058 | 2.5553 | 2.5553 | 3.8682 | 3.8682 | 4.1422 | 4.1422 | C3 | 1.4794 | 2.1276 | 2.3737 | 1.5536 | 2.4762 | 1.1091 | 2.8025 | 1.0963 | 3.3289 | 2.1887 | 3.2100 | 2.2028 | 3.2476 | C4 | 1.4794 | 2.1276 | 2.3737 | 2.4762 | 1.5536 | 2.8025 | 1.1091 | 3.3289 | 1.0963 | 3.2100 | 2.1887 | 3.2476 | 2.2028 | C5 | 2.3714 | 3.3194 | 1.5536 | 2.4762 | 1.5664 | 2.1920 | 3.0291 | 2.2198 | 3.3833 | 1.0952 | 2.1995 | 1.0964 | 2.2271 | C6 | 2.3714 | 3.3194 | 2.4762 | 1.5536 | 1.5664 | 3.0291 | 2.1920 | 3.3833 | 2.2198 | 2.1995 | 1.0952 | 2.2271 | 1.0964 | H7 | 2.1668 | 2.5058 | 1.1091 | 2.8025 | 2.1920 | 3.0291 | 2.7904 | 1.7836 | 3.8464 | 3.0368 | 3.9628 | 2.3696 | 3.5085 | H8 | 2.1668 | 2.5058 | 2.8025 | 1.1091 | 3.0291 | 2.1920 | 2.7904 | 3.8464 | 1.7836 | 3.9628 | 3.0368 | 3.5085 | 2.3696 | H9 | 2.1320 | 2.5553 | 1.0963 | 3.3289 | 2.2198 | 3.3833 | 1.7836 | 3.8464 | 4.1620 | 2.3948 | 3.9246 | 2.8063 | 4.2261 | H10 | 2.1320 | 2.5553 | 3.3289 | 1.0963 | 3.3833 | 2.2198 | 3.8464 | 1.7836 | 4.1620 | 3.9246 | 2.3948 | 4.2261 | 2.8063 | H11 | 2.9141 | 3.8682 | 2.1887 | 3.2100 | 1.0952 | 2.1995 | 3.0368 | 3.9628 | 2.3948 | 3.9246 | 2.3228 | 1.7701 | 2.9506 | H12 | 2.9141 | 3.8682 | 3.2100 | 2.1887 | 2.1995 | 1.0952 | 3.9628 | 3.0368 | 3.9246 | 2.3948 | 2.3228 | 2.9506 | 1.7701 | H13 | 3.2805 | 4.1422 | 2.2028 | 3.2476 | 1.0964 | 2.2271 | 2.3696 | 3.5085 | 2.8063 | 4.2261 | 1.7701 | 2.9506 | 2.3991 | H14 | 3.2805 | 4.1422 | 3.2476 | 2.2028 | 2.2271 | 1.0964 | 3.5085 | 2.3696 | 4.2261 | 2.8063 | 2.9506 | 1.7701 | 2.3991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 102.838 | N1 | C3 | H7 | 112.888 | |
N1 | C3 | H9 | 110.857 | N1 | C4 | C6 | 102.838 | |
N1 | C4 | H8 | 112.888 | N1 | C4 | H10 | 110.857 | |
H2 | N1 | C3 | 115.512 | H2 | N1 | C4 | 115.512 | |
C3 | N1 | C4 | 106.696 | C3 | C5 | C6 | 105.061 | |
C3 | C5 | H11 | 110.243 | C3 | C5 | H13 | 111.289 | |
C4 | C6 | C5 | 105.061 | C4 | C6 | H12 | 110.243 | |
C4 | C6 | H14 | 111.289 | C5 | C3 | H7 | 109.694 | |
C5 | C3 | H9 | 112.651 | C5 | C6 | H12 | 110.203 | |
C5 | C6 | H14 | 112.319 | C6 | C4 | H8 | 109.694 | |
C6 | C4 | H10 | 112.651 | C6 | C5 | H11 | 110.203 | |
C6 | C5 | H13 | 112.319 | H7 | C3 | H9 | 107.943 | |
H8 | C4 | H10 | 107.943 | H11 | C5 | H13 | 107.741 | |
H12 | C6 | H14 | 107.741 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.342 | |||
2 | H | 0.253 | |||
3 | C | -0.347 | |||
4 | C | -0.347 | |||
5 | C | -0.379 | |||
6 | C | -0.379 | |||
7 | H | 0.165 | |||
8 | H | 0.165 | |||
9 | H | 0.208 | |||
10 | H | 0.208 | |||
11 | H | 0.210 | |||
12 | H | 0.210 | |||
13 | H | 0.188 | |||
14 | H | 0.188 |
x | y | z | Total | |
---|---|---|---|---|
-1.131 | -0.174 | 0.000 | 1.144 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.956 | 0.154 | 0.000 |
y | 0.154 | 7.108 | 0.000 |
z | 0.000 | 0.000 | 7.462 |
<r2> | 111.034 |
---|---|
(<r2>)1/2 | 10.537 |